2732 lines
199 KiB
Plaintext
2732 lines
199 KiB
Plaintext
210 significant shell pairs computed in 0.000099 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.600586 seconds
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******************************************************************************************
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* QuAcK QuAcK QuAcK *
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* __ __ __ __ __ __ __ __ __ *
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* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
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* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
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*|--------------------------------------------------------------------------------------|*
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******************************************************************************************
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----------------------
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Number of atoms 2
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----------------------
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----------------------
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Number of spin-up electron 1
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Number of spin-down electron 1
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Total number of electron 2
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----------------------
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----------------------
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Number of core electron 0
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Number of Rydberg electron 0
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----------------------
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------------------
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Molecular geometry
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------------------
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Atom n. 1
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
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Atom n. 2
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 1.7007535129
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------------------
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Nuclear repulsion energy = 0.5879746785
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------------------
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Gaussian basis set
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------------------
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Atom n. 1
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0898900000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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2.2920000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.8380000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.2920000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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2.0620000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.6620000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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1.3970000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0898900000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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2.2920000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.8380000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.2920000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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2.0620000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.6620000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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1.3970000000 1.0000000000
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------------------
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Number of shells 20
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------------------
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------------------
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Number of basis functions 70
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------------------
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 1.179 seconds
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Lowdin orthogonalization
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************************************************
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* Unrestricted Hartree-Fock calculation *
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************************************************
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----------------------------------------------------------
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| # | E(UHF) | Ex(UHF) | Conv |
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----------------------------------------------------------
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| 1 | -1.0633204887 | -0.7176225032 | 1.000000 |
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| 2 | -1.1151135657 | -0.6301429123 | 0.024946 |
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| 3 | -1.1176862751 | -0.6128668022 | 0.010861 |
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| 4 | -1.1182648772 | -0.6089469474 | 0.007680 |
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||
| 5 | -1.1185872904 | -0.6078083370 | 0.006071 |
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| 6 | -1.1187907736 | -0.6073577720 | 0.004869 |
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| 7 | -1.1189209075 | -0.6071292432 | 0.003902 |
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||
| 8 | -1.1190043471 | -0.6069963501 | 0.003127 |
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||
| 9 | -1.1190579062 | -0.6069142648 | 0.002506 |
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||
| 10 | -1.1190923078 | -0.6068623146 | 0.002009 |
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| 11 | -1.1191144135 | -0.6068291202 | 0.001611 |
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||
| 12 | -1.1191286219 | -0.6068078297 | 0.001291 |
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||
| 13 | -1.1191377559 | -0.6067941537 | 0.001035 |
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||
| 14 | -1.1191436284 | -0.6067853634 | 0.000830 |
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||
| 15 | -1.1191474042 | -0.6067797119 | 0.000666 |
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||
| 16 | -1.1191498321 | -0.6067760780 | 0.000534 |
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||
| 17 | -1.1191513933 | -0.6067737414 | 0.000428 |
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| 18 | -1.1191523972 | -0.6067722388 | 0.000343 |
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| 19 | -1.1191530428 | -0.6067712726 | 0.000275 |
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||
| 20 | -1.1191534579 | -0.6067706513 | 0.000221 |
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||
| 21 | -1.1191537248 | -0.6067702518 | 0.000177 |
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||
| 22 | -1.1191538965 | -0.6067699948 | 0.000142 |
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||
| 23 | -1.1191540069 | -0.6067698296 | 0.000114 |
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||
| 24 | -1.1191540779 | -0.6067697234 | 0.000091 |
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||
| 25 | -1.1191541235 | -0.6067696550 | 0.000073 |
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||
| 26 | -1.1191541529 | -0.6067696111 | 0.000059 |
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||
| 27 | -1.1191541717 | -0.6067695829 | 0.000047 |
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||
| 28 | -1.1191541839 | -0.6067695647 | 0.000038 |
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||
| 29 | -1.1191541917 | -0.6067695530 | 0.000030 |
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||
| 30 | -1.1191541967 | -0.6067695455 | 0.000024 |
|
||
| 31 | -1.1191541999 | -0.6067695407 | 0.000019 |
|
||
| 32 | -1.1191542020 | -0.6067695376 | 0.000016 |
|
||
| 33 | -1.1191542033 | -0.6067695356 | 0.000013 |
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||
| 34 | -1.1191542042 | -0.6067695343 | 0.000010 |
|
||
| 35 | -1.1191542048 | -0.6067695335 | 0.000008 |
|
||
| 36 | -1.1191542051 | -0.6067695329 | 0.000006 |
|
||
| 37 | -1.1191542053 | -0.6067695326 | 0.000005 |
|
||
| 38 | -1.1191542055 | -0.6067695324 | 0.000004 |
|
||
| 39 | -1.1191542056 | -0.6067695322 | 0.000003 |
|
||
| 40 | -1.1191542056 | -0.6067695321 | 0.000003 |
|
||
| 41 | -1.1191542057 | -0.6067695321 | 0.000002 |
|
||
| 42 | -1.1191542057 | -0.6067695320 | 0.000002 |
|
||
| 43 | -1.1191542057 | -0.6067695320 | 0.000001 |
|
||
| 44 | -1.1191542057 | -0.6067695320 | 0.000001 |
|
||
| 45 | -1.1191542057 | -0.6067695320 | 0.000001 |
|
||
| 46 | -1.1191542057 | -0.6067695320 | 0.000001 |
|
||
| 47 | -1.1191542057 | -0.6067695320 | 0.000001 |
|
||
| 48 | -1.1191542058 | -0.6067695320 | 0.000000 |
|
||
| 49 | -1.1191542058 | -0.6067695320 | 0.000000 |
|
||
| 50 | -1.1191542058 | -0.6067695320 | 0.000000 |
|
||
| 51 | -1.1191542058 | -0.6067695320 | 0.000000 |
|
||
| 52 | -1.1191542058 | -0.6067695320 | 0.000000 |
|
||
| 53 | -1.1191542058 | -0.6067695320 | 0.000000 |
|
||
| 54 | -1.1191542058 | -0.6067695320 | 0.000000 |
|
||
| 55 | -1.1191542058 | -0.6067695320 | 0.000000 |
|
||
----------------------------------------------------------
|
||
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||
-------------------------------------------------
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Summary
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||
-------------------------------------------------
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||
One-electron energy: -2.3138984162 au
|
||
One-electron a energy: -1.1569492081 au
|
||
One-electron b energy: -1.1569492081 au
|
||
Kinetic energy: 0.9865344446 au
|
||
Kinetic a energy: 0.4932672223 au
|
||
Kinetic b energy: 0.4932672223 au
|
||
Potential energy: -3.3004328609 au
|
||
Potential a energy: -1.6502164304 au
|
||
Potential b energy: -1.6502164304 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.6067695320 au
|
||
Two-electron aa energy: -0.0000000000 au
|
||
Two-electron ab energy: 0.6067695320 au
|
||
Two-electron bb energy: -0.0000000000 au
|
||
Hartree energy: 1.2135390639 au
|
||
Hartree aa energy: 0.3033847660 au
|
||
Hartree ab energy: 0.6067695320 au
|
||
Hartree bb energy: 0.3033847660 au
|
||
Exchange energy: -0.6067695320 au
|
||
Exchange a energy: -0.3033847660 au
|
||
Exchange b energy: -0.3033847660 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.7071288843 au
|
||
Nuclear repulsion: 0.5879746785 au
|
||
UHF energy: -1.1191542058 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -14.971152 eV
|
||
UHF LUMO a energy: 3.376353 eV
|
||
UHF HOMOa-LUMOa gap: 18.347505 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: -14.971152 eV
|
||
UHF LUMO b energy: 3.376353 eV
|
||
UHF HOMOb-LUMOb gap : 18.347505 eV
|
||
-------------------------------------------------
|
||
S (exact) : 1.000000
|
||
S : 1.000000
|
||
<S**2> (exact) : 0.000000
|
||
<S**2> : 0.000000
|
||
-------------------------------------------------
|
||
Dipole moment (Debye)
|
||
X Y Z Tot.
|
||
-0.000000 0.000000 -0.000000 0.000000
|
||
-------------------------------------------------
|
||
|
||
-----------------------------------------
|
||
UHF spin-up orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -0.76173398 0.44486186 -0.06706307 0.16562902 0.00000000
|
||
2 0.03309632 0.19094969 -0.19171871 -0.66469246 0.00000000
|
||
3 0.10821904 -0.58788415 1.62267316 1.81179794 0.00000000
|
||
4 0.10673764 2.14929710 -1.11370991 -2.85948477 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.45964075
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.12208116
|
||
7 -0.00459438 0.00084272 -0.01086057 -0.04302077 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 -1.64269230
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.43630113
|
||
10 -0.00798823 0.05812462 0.07213885 -0.11949178 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.81966751
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.21770471
|
||
13 -0.02106410 0.13363558 -0.01932049 -0.72454285 0.00000000
|
||
14 -0.00112818 0.00551939 -0.01399814 -0.01269077 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00218129
|
||
17 -0.00112818 0.00551939 -0.01399814 -0.01269077 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00057935
|
||
19 -0.00258893 0.01430173 -0.01463149 -0.04151952 0.00000000
|
||
20 0.00030092 0.08148749 -0.19769657 -0.24694093 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00045048
|
||
23 0.00030092 0.08148749 -0.19769657 -0.24694093 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00011965
|
||
25 -0.00365034 0.17385550 -0.18056831 -0.54309202 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.66975046
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.07955329
|
||
28 -0.00051361 0.00170701 -0.00844645 -0.02196094 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.29952151
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.29948654
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.17788656
|
||
33 -0.00051361 0.00170701 -0.00844645 -0.02196094 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.07954400
|
||
35 -0.00180343 0.02574353 -0.02769186 -0.11899707 0.00000000
|
||
36 -0.76173509 -0.44486119 -0.06706308 -0.16562884 0.00000000
|
||
37 0.03309622 -0.19094966 -0.19171906 0.66469210 0.00000000
|
||
38 0.10821873 0.58788296 1.62267451 -1.81179636 0.00000000
|
||
39 0.10673744 -2.14929627 -1.11371324 2.85948403 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.45964090
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.12208120
|
||
42 0.00459436 0.00084266 0.01086059 -0.04302086 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 -1.64269279
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.43630126
|
||
45 0.00798825 0.05812479 -0.07213876 -0.11949153 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.81966803
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.21770485
|
||
48 0.02106410 0.13363539 0.01932083 -0.72454316 0.00000000
|
||
49 -0.00112818 -0.00551938 -0.01399815 0.01269075 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00218129
|
||
52 -0.00112818 -0.00551938 -0.01399815 0.01269075 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00057935
|
||
54 -0.00258893 -0.01430172 -0.01463151 0.04151951 0.00000000
|
||
55 0.00030092 -0.08148737 -0.19769673 0.24694069 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00045050
|
||
58 0.00030092 -0.08148737 -0.19769673 0.24694069 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00011965
|
||
60 -0.00365035 -0.17385538 -0.18056865 0.54309182 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.66975067
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.07955331
|
||
63 0.00051361 0.00170697 0.00844646 -0.02196099 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.29952160
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.29948664
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.17788661
|
||
68 0.00051361 0.00170697 0.00844646 -0.02196099 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.07954403
|
||
70 0.00180342 0.02574345 0.02769193 -0.11899718 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 0.25078087 0.00000000 0.00000000 0.17152967
|
||
2 0.00000000 0.03157449 0.00000000 0.00000000 1.02518624
|
||
3 0.00000000 -1.18924390 0.00000000 0.00000000 11.85653018
|
||
4 0.00000000 0.41095101 0.00000000 0.00000000 0.85661258
|
||
5 -0.12208116 0.00000000 -0.16829406 0.63625453 0.00000000
|
||
6 -0.45964075 0.00000000 0.63625453 0.16829406 0.00000000
|
||
7 0.00000000 0.61030983 0.00000000 0.00000000 0.18547063
|
||
8 0.43630113 0.00000000 0.61740541 -2.33417029 0.00000000
|
||
9 1.64269230 0.00000000 -2.33417029 -0.61740541 0.00000000
|
||
10 0.00000000 -2.27178397 0.00000000 0.00000000 0.10318609
|
||
11 -0.21770471 0.00000000 -0.47621375 1.80037941 0.00000000
|
||
12 -0.81966751 0.00000000 1.80037941 0.47621375 0.00000000
|
||
13 0.00000000 1.49207805 0.00000000 0.00000000 7.00973239
|
||
14 0.00000000 0.01328448 0.00000000 0.00000000 0.00703696
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00057935 0.00000000 0.00125385 -0.00474031 0.00000000
|
||
17 0.00000000 0.01328448 0.00000000 0.00000000 0.00703696
|
||
18 -0.00218129 0.00000000 -0.00474031 -0.00125385 0.00000000
|
||
19 0.00000000 -0.01828219 0.00000000 0.00000000 0.04569132
|
||
20 0.00000000 0.02951896 0.00000000 0.00000000 -0.13256216
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00011965 0.00000000 -0.02119717 0.08013829 0.00000000
|
||
23 0.00000000 0.02951896 0.00000000 0.00000000 -0.13256216
|
||
24 -0.00045048 0.00000000 0.08013829 0.02119717 0.00000000
|
||
25 0.00000000 0.13938335 0.00000000 0.00000000 1.20489589
|
||
26 -0.17788656 0.00000000 -0.24204876 0.91509246 0.00000000
|
||
27 -0.29952151 0.00000000 0.40924179 0.10824750 0.00000000
|
||
28 0.00000000 0.40125437 0.00000000 0.00000000 0.10079858
|
||
29 -0.07955329 0.00000000 -0.10824750 0.40924179 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.07954400 0.00000000 -0.11530857 0.43593697 0.00000000
|
||
32 -0.66975046 0.00000000 0.91509246 0.24204876 0.00000000
|
||
33 0.00000000 0.40125437 0.00000000 0.00000000 0.10079858
|
||
34 -0.29948654 0.00000000 0.43593697 0.11530857 0.00000000
|
||
35 0.00000000 0.92214231 0.00000000 0.00000000 0.45973063
|
||
36 0.00000000 0.25078100 0.00000000 0.00000000 -0.17153214
|
||
37 0.00000000 0.03157443 0.00000000 0.00000000 -1.02518759
|
||
38 0.00000000 -1.18924244 0.00000000 0.00000000 -11.85652434
|
||
39 0.00000000 0.41095074 0.00000000 0.00000000 -0.85661301
|
||
40 -0.12208120 0.00000000 0.16829399 -0.63625429 0.00000000
|
||
41 -0.45964090 0.00000000 -0.63625429 -0.16829399 0.00000000
|
||
42 0.00000000 -0.61030983 0.00000000 0.00000000 0.18547029
|
||
43 0.43630126 0.00000000 -0.61740517 2.33416941 0.00000000
|
||
44 1.64269279 0.00000000 2.33416941 0.61740517 0.00000000
|
||
45 0.00000000 2.27178397 0.00000000 0.00000000 0.10318737
|
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28 0.00000000 0.01178980 -0.99316052 0.31953443 1.06613308
|
||
29 -0.03262295 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.75261069 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 -0.13401823 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.01178980 -0.99316052 0.31953443 1.06613308
|
||
34 -1.38269377 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 1.93095506 0.15652673 0.09276039 3.17688082
|
||
36 0.00000000 -0.04830474 -2.27992054 55.33622980 60.27138898
|
||
37 0.00000000 -1.63282908 -3.36022270 -26.62806679 -29.39140081
|
||
38 0.00000000 -0.48279774 -0.41093755 -31.93693749 -40.19623357
|
||
39 0.00000000 0.11334000 0.20271929 -15.76174424 -16.63577985
|
||
40 -0.00349783 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 -0.00642621 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.91559359 -0.81708152 -0.56688028 1.80219843
|
||
43 0.03202221 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.05883109 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 1.13179101 8.79490457 0.97271791 -4.48543455
|
||
46 0.15113913 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.27767229 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 -0.47702505 1.99111793 0.01035734 2.47962278
|
||
49 0.00000000 0.14792147 -0.31520003 3.56494779 3.84511893
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.49779201 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.14792147 -0.31520003 3.56494779 3.84511893
|
||
53 -0.91454178 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.15688487 -2.69102592 3.58844578 2.98984602
|
||
55 0.00000000 0.08950239 -0.66057817 3.18251201 3.99490269
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.44176380 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.08950239 -0.66057817 3.18251201 3.99490269
|
||
59 -0.81160693 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 1.43188359 -4.21874348 2.88648610 2.91422367
|
||
61 0.07294712 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.05993476 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 -0.01178968 -0.99316052 -0.31953442 1.06613308
|
||
64 0.03262294 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.75261068 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 0.13401820 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 -0.01178968 -0.99316052 -0.31953442 1.06613308
|
||
69 1.38269376 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 -1.93095481 0.15652673 -0.09276036 3.17688082
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.76173509 0.44486119 -0.06706308 -0.16562884 0.00000000
|
||
2 -0.03309622 0.19094966 -0.19171906 0.66469210 0.00000000
|
||
3 -0.10821873 -0.58788296 1.62267451 -1.81179636 0.00000000
|
||
4 -0.10673744 2.14929627 -1.11371324 2.85948403 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.47552677
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00691806
|
||
7 0.00459436 0.00084266 -0.01086059 0.04302086 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 1.69946671
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.02472418
|
||
10 0.00798825 0.05812479 0.07213876 0.11949153 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.84799699
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.01233683
|
||
13 0.02106410 0.13363539 -0.01932083 0.72454316 0.00000000
|
||
14 0.00112818 0.00551938 -0.01399815 0.01269075 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00225668
|
||
17 0.00112818 0.00551938 -0.01399815 0.01269075 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00003283
|
||
19 0.00258893 0.01430172 -0.01463151 0.04151951 0.00000000
|
||
20 -0.00030092 0.08148737 -0.19769673 0.24694069 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00046607
|
||
23 -0.00030092 0.08148737 -0.19769673 0.24694069 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000678
|
||
25 0.00365035 0.17385538 -0.18056865 0.54309182 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.69289825
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00450810
|
||
28 0.00051361 0.00170697 -0.00844646 0.02196099 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.30987352
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.30983735
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.01008042
|
||
33 0.00051361 0.00170697 -0.00844646 0.02196099 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00450757
|
||
35 0.00180342 0.02574345 -0.02769193 0.11899718 0.00000000
|
||
36 0.76173398 -0.44486186 -0.06706307 0.16562902 0.00000000
|
||
37 -0.03309632 -0.19094969 -0.19171871 -0.66469246 0.00000000
|
||
38 -0.10821904 0.58788415 1.62267316 1.81179794 0.00000000
|
||
39 -0.10673764 -2.14929710 -1.11370991 -2.85948477 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.47552663
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00691806
|
||
42 -0.00459438 0.00084272 0.01086057 0.04302077 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 1.69946620
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 -0.02472417
|
||
45 -0.00798823 0.05812462 -0.07213885 0.11949178 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.84799644
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.01233682
|
||
48 -0.02106410 0.13363558 0.01932049 0.72454285 0.00000000
|
||
49 0.00112818 -0.00551939 -0.01399814 -0.01269077 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00225668
|
||
52 0.00112818 -0.00551939 -0.01399814 -0.01269077 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00003283
|
||
54 0.00258893 -0.01430173 -0.01463149 -0.04151952 0.00000000
|
||
55 -0.00030092 -0.08148749 -0.19769657 -0.24694093 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00046605
|
||
58 -0.00030092 -0.08148749 -0.19769657 -0.24694093 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000678
|
||
60 0.00365034 -0.17385550 -0.18056831 -0.54309202 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.69289804
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00450810
|
||
63 -0.00051361 0.00170701 0.00844645 0.02196094 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.30987342
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.30983725
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.01008042
|
||
68 -0.00051361 0.00170701 0.00844645 0.02196094 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00450757
|
||
70 -0.00180343 0.02574353 0.02769186 0.11899707 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 -0.25078100 0.00000000 0.00000000 0.17153214
|
||
2 0.00000000 -0.03157443 0.00000000 0.00000000 1.02518759
|
||
3 0.00000000 1.18924244 0.00000000 0.00000000 11.85652434
|
||
4 0.00000000 -0.41095074 0.00000000 0.00000000 0.85661301
|
||
5 0.00691806 0.00000000 0.12492972 -0.64616945 0.00000000
|
||
6 0.47552677 0.00000000 -0.64616945 -0.12492972 0.00000000
|
||
7 0.00000000 -0.61030983 0.00000000 0.00000000 0.18547029
|
||
8 -0.02472418 0.00000000 -0.45831853 2.37054427 0.00000000
|
||
9 -1.69946671 0.00000000 2.37054427 0.45831853 0.00000000
|
||
10 0.00000000 2.27178397 0.00000000 0.00000000 0.10318737
|
||
11 0.01233683 0.00000000 0.35350780 -1.82843553 0.00000000
|
||
12 0.84799699 0.00000000 -1.82843553 -0.35350780 0.00000000
|
||
13 0.00000000 -1.49207858 0.00000000 0.00000000 7.00973161
|
||
14 0.00000000 -0.01328448 0.00000000 0.00000000 0.00703700
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00003283 0.00000000 -0.00093077 0.00481418 0.00000000
|
||
17 0.00000000 -0.01328448 0.00000000 0.00000000 0.00703700
|
||
18 0.00225668 0.00000000 0.00481418 0.00093077 0.00000000
|
||
19 0.00000000 0.01828219 0.00000000 0.00000000 0.04569140
|
||
20 0.00000000 -0.02951890 0.00000000 0.00000000 -0.13256115
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000678 0.00000000 0.01573530 -0.08138712 0.00000000
|
||
23 0.00000000 -0.02951890 0.00000000 0.00000000 -0.13256115
|
||
24 0.00046607 0.00000000 -0.08138712 -0.01573530 0.00000000
|
||
25 0.00000000 -0.13938332 0.00000000 0.00000000 1.20489671
|
||
26 0.01008042 0.00000000 0.17968005 -0.92935257 0.00000000
|
||
27 0.30987352 0.00000000 -0.41561911 -0.08035536 0.00000000
|
||
28 0.00000000 -0.40125437 0.00000000 0.00000000 0.10079834
|
||
29 0.00450810 0.00000000 0.08035536 -0.41561911 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00450757 0.00000000 0.08559701 -0.44273030 0.00000000
|
||
32 0.69289825 0.00000000 -0.92935257 -0.17968005 0.00000000
|
||
33 0.00000000 -0.40125437 0.00000000 0.00000000 0.10079834
|
||
34 0.30983735 0.00000000 -0.44273030 -0.08559701 0.00000000
|
||
35 0.00000000 -0.92214232 0.00000000 0.00000000 0.45973013
|
||
36 0.00000000 -0.25078087 0.00000000 0.00000000 -0.17152967
|
||
37 0.00000000 -0.03157449 0.00000000 0.00000000 -1.02518624
|
||
38 0.00000000 1.18924390 0.00000000 0.00000000 -11.85653018
|
||
39 0.00000000 -0.41095101 0.00000000 0.00000000 -0.85661258
|
||
40 0.00691806 0.00000000 -0.12492977 0.64616969 0.00000000
|
||
41 0.47552663 0.00000000 0.64616969 0.12492977 0.00000000
|
||
42 0.00000000 0.61030983 0.00000000 0.00000000 0.18547063
|
||
43 -0.02472417 0.00000000 0.45831870 -2.37054516 0.00000000
|
||
44 -1.69946620 0.00000000 -2.37054516 -0.45831870 0.00000000
|
||
45 0.00000000 -2.27178397 0.00000000 0.00000000 0.10318609
|
||
46 0.01233682 0.00000000 -0.35350786 1.82843587 0.00000000
|
||
47 0.84799644 0.00000000 1.82843587 0.35350786 0.00000000
|
||
48 0.00000000 1.49207805 0.00000000 0.00000000 7.00973239
|
||
49 0.00000000 -0.01328448 0.00000000 0.00000000 -0.00703696
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00003283 0.00000000 -0.00093077 0.00481418 0.00000000
|
||
52 0.00000000 -0.01328448 0.00000000 0.00000000 -0.00703696
|
||
53 -0.00225668 0.00000000 0.00481418 0.00093077 0.00000000
|
||
54 0.00000000 0.01828219 0.00000000 0.00000000 -0.04569132
|
||
55 0.00000000 -0.02951896 0.00000000 0.00000000 0.13256216
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00000678 0.00000000 0.01573530 -0.08138714 0.00000000
|
||
58 0.00000000 -0.02951896 0.00000000 0.00000000 0.13256216
|
||
59 -0.00046605 0.00000000 -0.08138714 -0.01573530 0.00000000
|
||
60 0.00000000 -0.13938335 0.00000000 0.00000000 -1.20489589
|
||
61 0.01008042 0.00000000 -0.17968012 0.92935293 0.00000000
|
||
62 0.30987342 0.00000000 0.41561926 0.08035539 0.00000000
|
||
63 0.00000000 0.40125437 0.00000000 0.00000000 0.10079858
|
||
64 0.00450810 0.00000000 -0.08035539 0.41561926 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00450757 0.00000000 -0.08559704 0.44273046 0.00000000
|
||
67 0.69289804 0.00000000 0.92935293 0.17968012 0.00000000
|
||
68 0.00000000 0.40125437 0.00000000 0.00000000 0.10079858
|
||
69 0.30983725 0.00000000 0.44273046 0.08559704 0.00000000
|
||
70 0.00000000 0.92214231 0.00000000 0.00000000 0.45973063
|
||
11 12 13 14 15
|
||
1 1.84864071 1.96314635 0.00000000 0.00000000 0.00000000
|
||
2 0.93061042 1.83559171 0.00000000 0.00000000 0.00000000
|
||
3 -4.21979136 -8.84839736 0.00000000 0.00000000 0.00000000
|
||
4 0.28188566 1.39472791 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 1.43929972 -0.06165284 0.00000000
|
||
6 0.00000000 0.00000000 0.06165284 1.43929972 0.00000000
|
||
7 -0.19696293 0.00554403 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 -5.42138390 0.23222662 0.00000000
|
||
9 0.00000000 0.00000000 -0.23222662 -5.42138390 0.00000000
|
||
10 0.73182958 0.34851147 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.97395341 -0.04171959 0.00000000
|
||
12 0.00000000 0.00000000 0.04171959 0.97395341 0.00000000
|
||
13 -0.42044745 -1.39243051 0.00000000 0.00000000 0.00000000
|
||
14 0.03229412 0.02670299 0.00000000 0.00000000 -0.08426000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00017729
|
||
16 0.00000000 0.00000000 0.00584623 -0.00025042 0.00000000
|
||
17 0.03229412 0.02670299 0.00000000 0.00000000 0.08426000
|
||
18 0.00000000 0.00000000 0.00025042 0.00584623 0.00000000
|
||
19 0.05329144 0.08787113 0.00000000 0.00000000 0.00000000
|
||
20 0.72034350 0.84090381 0.00000000 0.00000000 0.56416681
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00118704
|
||
22 0.00000000 0.00000000 -0.03263005 0.00139772 0.00000000
|
||
23 0.72034350 0.84090381 0.00000000 0.00000000 -0.56416681
|
||
24 0.00000000 0.00000000 -0.00139772 -0.03263005 0.00000000
|
||
25 0.61828823 1.14973718 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 2.13752192 -0.09156140 0.00000000
|
||
27 0.00000000 0.00000000 0.04094750 0.95592886 0.00000000
|
||
28 -0.13492351 0.00725207 0.00000000 0.00000000 -0.01680290
|
||
29 0.00000000 0.00000000 0.95592886 -0.04094750 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00003535
|
||
31 0.00000000 0.00000000 0.95540151 -0.04092491 0.00000000
|
||
32 0.00000000 0.00000000 0.09156140 2.13752192 0.00000000
|
||
33 -0.13492351 0.00725207 0.00000000 0.00000000 0.01680290
|
||
34 0.00000000 0.00000000 0.04092491 0.95540151 0.00000000
|
||
35 -0.28168965 0.11679753 0.00000000 0.00000000 0.00000000
|
||
36 1.84863962 -1.96314778 0.00000000 0.00000000 0.00000000
|
||
37 0.93061057 -1.83559232 0.00000000 0.00000000 0.00000000
|
||
38 -4.21976827 8.84840026 0.00000000 0.00000000 0.00000000
|
||
39 0.28188554 -1.39472798 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 1.43929932 -0.06165282 0.00000000
|
||
41 0.00000000 0.00000000 0.06165282 1.43929932 0.00000000
|
||
42 0.19696268 0.00554380 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 -5.42138233 0.23222656 0.00000000
|
||
44 0.00000000 0.00000000 -0.23222656 -5.42138233 0.00000000
|
||
45 -0.73182951 0.34851238 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.97395288 -0.04171957 0.00000000
|
||
47 0.00000000 0.00000000 0.04171957 0.97395288 0.00000000
|
||
48 0.42043667 -1.39243092 0.00000000 0.00000000 0.00000000
|
||
49 0.03229412 -0.02670301 0.00000000 0.00000000 -0.08425999
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 -0.00017729
|
||
51 0.00000000 0.00000000 -0.00584623 0.00025043 0.00000000
|
||
52 0.03229412 -0.02670301 0.00000000 0.00000000 0.08425999
|
||
53 0.00000000 0.00000000 -0.00025043 -0.00584623 0.00000000
|
||
54 0.05329144 -0.08787118 0.00000000 0.00000000 0.00000000
|
||
55 0.72034276 -0.84090437 0.00000000 0.00000000 0.56416670
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00118704
|
||
57 0.00000000 0.00000000 0.03263012 -0.00139772 0.00000000
|
||
58 0.72034276 -0.84090437 0.00000000 0.00000000 -0.56416670
|
||
59 0.00000000 0.00000000 0.00139772 0.03263012 0.00000000
|
||
60 0.61828917 -1.14973763 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 2.13752133 -0.09156137 0.00000000
|
||
62 0.00000000 0.00000000 0.04094749 0.95592860 0.00000000
|
||
63 0.13492338 0.00725192 0.00000000 0.00000000 0.01680291
|
||
64 0.00000000 0.00000000 0.95592860 -0.04094749 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00003535
|
||
66 0.00000000 0.00000000 0.95540123 -0.04092490 0.00000000
|
||
67 0.00000000 0.00000000 0.09156137 2.13752133 0.00000000
|
||
68 0.13492338 0.00725192 0.00000000 0.00000000 -0.01680291
|
||
69 0.00000000 0.00000000 0.04092490 0.95540123 0.00000000
|
||
70 0.28168909 0.11679719 0.00000000 0.00000000 0.00000000
|
||
16 17 18 19 20
|
||
1 0.00000000 0.45634513 0.00000000 0.00000000 0.00000000
|
||
2 0.00000000 0.13564671 0.00000000 0.00000000 0.00000000
|
||
3 0.00000000 -1.41468822 0.00000000 0.00000000 0.00000000
|
||
4 0.00000000 0.20548264 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 -1.61136395 0.13570318 -0.48730905
|
||
6 0.00000000 0.00000000 0.13570318 1.61136395 0.01185222
|
||
7 0.00000000 1.38565828 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 6.09864466 -0.51360555 1.88026149
|
||
9 0.00000000 0.00000000 -0.51360555 -6.09864466 -0.04573127
|
||
10 0.00000000 -5.51241098 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 -1.81256948 0.15264797 -0.25325035
|
||
12 0.00000000 0.00000000 0.15264797 1.81256948 0.00615950
|
||
13 0.00000000 1.48138422 0.00000000 0.00000000 0.00000000
|
||
14 -0.00015354 0.03345484 0.00000000 0.00000000 0.00000000
|
||
15 0.09729507 0.00000000 0.00000000 0.00000000 0.00000000
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|
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||
13 0.15325415 -2.95758462 2.29112264 -0.00625980 0.00000000
|
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|
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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|
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|
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.01310103
|
||
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|
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|
||
23 0.16585806 -1.18966132 -0.39679376 0.75348994 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.03239767
|
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25 -2.10435257 -7.75715183 2.88330449 0.67492250 0.00000000
|
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26 0.00000000 0.00000000 0.00000000 0.00000000 -4.27585721
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.18120432
|
||
28 2.79038508 2.92211978 -1.74174952 0.11326723 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 -1.91222148
|
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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31 0.00000000 0.00000000 0.00000000 0.00000000 -1.56271199
|
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32 0.00000000 0.00000000 0.00000000 0.00000000 -0.40518518
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33 2.79038508 2.92211978 -1.74174952 0.11326723 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.14808440
|
||
35 3.72971575 4.88346728 -3.40557781 0.43213987 0.00000000
|
||
36 -1.13915764 3.09816645 7.93531299 9.92541752 0.00000000
|
||
37 2.34405782 9.20984698 -5.60318643 -2.32779009 0.00000000
|
||
38 0.69031077 0.74313245 -9.25636338 -6.60349962 0.00000000
|
||
39 0.31374516 -0.27119603 -2.00298476 -2.66411269 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 1.41245092
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.13384548
|
||
42 -2.79743779 5.50406314 -2.84816006 0.03328678 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 -8.05053176
|
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44 0.00000000 0.00000000 0.00000000 0.00000000 -0.76287771
|
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45 9.73081086 -23.41371133 11.75082493 0.52681985 0.00000000
|
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46 0.00000000 0.00000000 0.00000000 0.00000000 0.62203511
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.05894477
|
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48 -0.15325398 -2.95758461 2.29112263 0.00626386 0.00000000
|
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49 -0.04310202 -0.07993119 -0.63589302 -0.53095262 0.00000000
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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51 0.00000000 0.00000000 0.00000000 0.00000000 0.13825295
|
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52 -0.04310202 -0.07993119 -0.63589302 -0.53095262 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.01310101
|
||
54 0.30219927 0.57193364 0.16666792 -0.16383048 0.00000000
|
||
55 0.16585803 1.18966122 0.39679230 0.75349082 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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57 0.00000000 0.00000000 0.00000000 0.00000000 0.34188783
|
||
58 0.16585803 1.18966122 0.39679230 0.75349082 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.03239769
|
||
60 -2.10435283 7.75715161 -2.88330579 0.67491774 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 4.27584955
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.18120400
|
||
63 -2.79038509 2.92211965 -1.74174928 -0.11327034 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 1.91221805
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 1.56270844
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.40518445
|
||
68 -2.79038509 2.92211965 -1.74174928 -0.11327034 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.14808406
|
||
70 -3.72971568 4.88346721 -3.40557698 -0.43214609 0.00000000
|
||
61 62 63 64 65
|
||
1 0.00000000 0.00000000 0.00000000 0.56959997 0.00000000
|
||
2 0.00000000 0.00000000 0.00000000 16.10573024 0.00000000
|
||
3 0.00000000 0.00000000 0.00000000 2.23934172 0.00000000
|
||
4 0.00000000 0.00000000 0.00000000 0.02792022 0.00000000
|
||
5 0.13384566 0.82100203 0.00624258 0.00000000 0.00629794
|
||
6 -1.41245281 0.00624258 -0.82100203 0.00000000 -0.00372383
|
||
7 0.00000000 0.00000000 0.00000000 -12.27036109 0.00000000
|
||
8 -0.76287900 -5.94183133 -0.04517938 0.00000000 -0.05765685
|
||
9 8.05054536 -0.04517938 5.94183133 0.00000000 0.03409116
|
||
10 0.00000000 0.00000000 0.00000000 53.21374720 0.00000000
|
||
11 0.05894486 0.40625626 0.00308901 0.00000000 -0.27213006
|
||
12 -0.62203604 0.00308901 -0.40625626 0.00000000 0.16090423
|
||
13 0.00000000 0.00000000 0.00000000 2.47937024 0.00000000
|
||
14 0.00000000 0.00000000 0.00000000 -0.10686823 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.01310103 -0.11145659 -0.00084747 0.00000000 -0.89628786
|
||
17 0.00000000 0.00000000 0.00000000 -0.10686823 0.00000000
|
||
18 0.13825321 -0.00084747 0.11145659 0.00000000 0.52995436
|
||
19 0.00000000 0.00000000 0.00000000 -0.17424872 0.00000000
|
||
20 0.00000000 0.00000000 0.00000000 1.70040860 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.03239767 0.06316955 0.00048032 0.00000000 -0.79540756
|
||
23 0.00000000 0.00000000 0.00000000 1.70040860 0.00000000
|
||
24 0.34188768 0.00048032 -0.06316955 0.00000000 0.47030616
|
||
25 0.00000000 0.00000000 0.00000000 11.73887053 0.00000000
|
||
26 0.40518518 3.35127733 0.02548181 0.00000000 -0.13134324
|
||
27 -1.91222148 0.01139581 -1.49873679 0.00000000 0.03473071
|
||
28 0.00000000 0.00000000 0.00000000 -8.63707914 0.00000000
|
||
29 0.18120432 1.49873679 0.01139581 0.00000000 -0.05873848
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.14808440 1.55099862 0.01179319 0.00000000 -1.35509570
|
||
32 -4.27585721 0.02548181 -3.35127733 0.00000000 0.07766023
|
||
33 0.00000000 0.00000000 0.00000000 -8.63707914 0.00000000
|
||
34 -1.56271199 0.01179319 -1.55099862 0.00000000 0.80123686
|
||
35 0.00000000 0.00000000 0.00000000 -16.94049196 0.00000000
|
||
36 0.00000000 0.00000000 0.00000000 -0.56960010 0.00000000
|
||
37 0.00000000 0.00000000 0.00000000 -16.10573014 0.00000000
|
||
38 0.00000000 0.00000000 0.00000000 -2.23934163 0.00000000
|
||
39 0.00000000 0.00000000 0.00000000 -0.02792019 0.00000000
|
||
40 -0.13384548 0.82100524 0.00624261 0.00000000 -0.00629794
|
||
41 1.41245092 0.00624261 -0.82100524 0.00000000 0.00372383
|
||
42 0.00000000 0.00000000 0.00000000 -12.27036115 0.00000000
|
||
43 0.76287771 -5.94184972 -0.04517952 0.00000000 0.05765679
|
||
44 -8.05053176 -0.04517952 5.94184972 0.00000000 -0.03409113
|
||
45 0.00000000 0.00000000 0.00000000 53.21374726 0.00000000
|
||
46 -0.05894477 0.40625768 0.00308903 0.00000000 0.27213006
|
||
47 0.62203511 0.00308903 -0.40625768 0.00000000 -0.16090423
|
||
48 0.00000000 0.00000000 0.00000000 2.47937025 0.00000000
|
||
49 0.00000000 0.00000000 0.00000000 0.10686823 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.01310101 0.11145693 0.00084748 0.00000000 -0.89628787
|
||
52 0.00000000 0.00000000 0.00000000 0.10686823 0.00000000
|
||
53 0.13825295 0.00084748 -0.11145693 0.00000000 0.52995436
|
||
54 0.00000000 0.00000000 0.00000000 0.17424872 0.00000000
|
||
55 0.00000000 0.00000000 0.00000000 -1.70040861 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.03239769 -0.06316877 -0.00048031 0.00000000 -0.79540755
|
||
58 0.00000000 0.00000000 0.00000000 -1.70040861 0.00000000
|
||
59 0.34188783 -0.00048031 0.06316877 0.00000000 0.47030616
|
||
60 0.00000000 0.00000000 0.00000000 -11.73887060 0.00000000
|
||
61 -0.40518445 3.35128711 0.02548189 0.00000000 0.13134327
|
||
62 1.91221805 0.01139585 -1.49874116 0.00000000 -0.03473072
|
||
63 0.00000000 0.00000000 0.00000000 -8.63707917 0.00000000
|
||
64 -0.18120400 1.49874116 0.01139585 0.00000000 0.05873850
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.14808406 1.55100217 0.01179322 0.00000000 1.35509572
|
||
67 4.27584955 0.02548189 -3.35128711 0.00000000 -0.07766025
|
||
68 0.00000000 0.00000000 0.00000000 -8.63707917 0.00000000
|
||
69 1.56270844 0.01179322 -1.55100217 0.00000000 -0.80123687
|
||
70 0.00000000 0.00000000 0.00000000 -16.94049195 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 -0.04830474 2.27992054 55.33622980 -60.27138898
|
||
2 0.00000000 -1.63282908 3.36022270 -26.62806679 29.39140081
|
||
3 0.00000000 -0.48279774 0.41093755 -31.93693749 40.19623357
|
||
4 0.00000000 0.11334000 -0.20271929 -15.76174424 16.63577985
|
||
5 0.00372383 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00629794 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 -0.91559359 -0.81708152 0.56688028 1.80219843
|
||
8 -0.03409116 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 -0.05765685 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 -1.13179101 8.79490457 -0.97271791 -4.48543455
|
||
11 -0.16090423 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 -0.27213006 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.47702505 1.99111793 -0.01035734 2.47962278
|
||
14 0.00000000 0.14792147 0.31520003 3.56494779 -3.84511893
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.52995436 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.14792147 0.31520003 3.56494779 -3.84511893
|
||
18 -0.89628786 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.15688487 2.69102592 3.58844578 -2.98984602
|
||
20 0.00000000 0.08950239 0.66057817 3.18251201 -3.99490269
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.47030616 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.08950239 0.66057817 3.18251201 -3.99490269
|
||
24 -0.79540756 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 1.43188359 4.21874348 2.88648610 -2.91422367
|
||
26 -0.07766023 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 -0.05873848 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.01178968 -0.99316052 0.31953442 1.06613308
|
||
29 -0.03473071 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.80123686 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 -0.13134324 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.01178968 -0.99316052 0.31953442 1.06613308
|
||
34 -1.35509570 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 1.93095481 0.15652673 0.09276036 3.17688082
|
||
36 0.00000000 -0.04830476 -2.27992048 55.33622931 60.27138944
|
||
37 0.00000000 -1.63282922 -3.36022270 -26.62806656 -29.39140103
|
||
38 0.00000000 -0.48279769 -0.41093758 -31.93693716 -40.19623383
|
||
39 0.00000000 0.11334001 0.20271927 -15.76174410 -16.63577998
|
||
40 -0.00372383 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 -0.00629794 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.91559347 -0.81708152 -0.56688030 1.80219843
|
||
43 0.03409113 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.05765679 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 1.13179164 8.79490456 0.97271797 -4.48543454
|
||
46 0.16090423 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.27213006 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 -0.47702507 1.99111793 0.01035732 2.47962278
|
||
49 0.00000000 0.14792147 -0.31520003 3.56494776 3.84511896
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.52995436 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.14792147 -0.31520003 3.56494776 3.84511896
|
||
53 -0.89628787 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.15688487 -2.69102593 3.58844576 2.98984605
|
||
55 0.00000000 0.08950237 -0.66057817 3.18251197 3.99490271
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.47030616 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.08950237 -0.66057817 3.18251197 3.99490271
|
||
59 -0.79540755 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 1.43188350 -4.21874347 2.88648607 2.91422369
|
||
61 0.07766025 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.05873850 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 -0.01178980 -0.99316052 -0.31953443 1.06613308
|
||
64 0.03473072 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.80123687 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 0.13134327 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 -0.01178980 -0.99316052 -0.31953443 1.06613308
|
||
69 1.35509572 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 -1.93095506 0.15652673 -0.09276039 3.17688082
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.55017968
|
||
2 0.12407869
|
||
3 0.21905289
|
||
4 0.43811222
|
||
5 0.45014441
|
||
6 0.45014441
|
||
7 0.71953022
|
||
8 0.74140450
|
||
9 0.74140450
|
||
10 1.05018674
|
||
11 1.08240888
|
||
12 1.29650221
|
||
13 1.70509498
|
||
14 1.70509498
|
||
15 1.92297657
|
||
16 1.92297657
|
||
17 1.97777343
|
||
18 2.14652276
|
||
19 2.14652276
|
||
20 2.37725018
|
||
21 2.37725018
|
||
22 2.48515288
|
||
23 2.48515288
|
||
24 2.52061690
|
||
25 2.95138546
|
||
26 3.19163341
|
||
27 3.19163341
|
||
28 3.25006721
|
||
29 3.40213359
|
||
30 4.33245574
|
||
31 4.33245574
|
||
32 4.34877596
|
||
33 4.74760792
|
||
34 4.74760792
|
||
35 4.80779334
|
||
36 5.76188670
|
||
37 5.76188670
|
||
38 5.86863094
|
||
39 5.86863094
|
||
40 6.52035535
|
||
41 6.52035535
|
||
42 6.91300787
|
||
43 6.95821362
|
||
44 6.95821362
|
||
45 7.67350266
|
||
46 7.67350266
|
||
47 7.69607644
|
||
48 7.69607644
|
||
49 7.92475906
|
||
50 8.06428455
|
||
51 8.06428455
|
||
52 8.38663876
|
||
53 8.38663876
|
||
54 8.48338555
|
||
55 8.48338555
|
||
56 8.72019681
|
||
57 9.26278354
|
||
58 9.54984367
|
||
59 9.60403293
|
||
60 9.76477619
|
||
61 9.76477619
|
||
62 9.79944299
|
||
63 9.79944299
|
||
64 10.86553557
|
||
65 11.09804068
|
||
66 11.09804068
|
||
67 11.32331339
|
||
68 14.11358372
|
||
69 23.20203931
|
||
70 26.10051593
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.55017968
|
||
2 0.12407869
|
||
3 0.21905289
|
||
4 0.43811222
|
||
5 0.45014441
|
||
6 0.45014441
|
||
7 0.71953022
|
||
8 0.74140450
|
||
9 0.74140450
|
||
10 1.05018674
|
||
11 1.08240888
|
||
12 1.29650221
|
||
13 1.70509498
|
||
14 1.70509498
|
||
15 1.92297657
|
||
16 1.92297657
|
||
17 1.97777343
|
||
18 2.14652276
|
||
19 2.14652276
|
||
20 2.37725018
|
||
21 2.37725018
|
||
22 2.48515288
|
||
23 2.48515288
|
||
24 2.52061690
|
||
25 2.95138546
|
||
26 3.19163341
|
||
27 3.19163341
|
||
28 3.25006721
|
||
29 3.40213359
|
||
30 4.33245574
|
||
31 4.33245574
|
||
32 4.34877596
|
||
33 4.74760792
|
||
34 4.74760792
|
||
35 4.80779334
|
||
36 5.76188670
|
||
37 5.76188670
|
||
38 5.86863094
|
||
39 5.86863094
|
||
40 6.52035535
|
||
41 6.52035535
|
||
42 6.91300787
|
||
43 6.95821362
|
||
44 6.95821362
|
||
45 7.67350266
|
||
46 7.67350266
|
||
47 7.69607644
|
||
48 7.69607644
|
||
49 7.92475906
|
||
50 8.06428455
|
||
51 8.06428455
|
||
52 8.38663876
|
||
53 8.38663876
|
||
54 8.48338555
|
||
55 8.48338555
|
||
56 8.72019681
|
||
57 9.26278354
|
||
58 9.54984367
|
||
59 9.60403293
|
||
60 9.76477619
|
||
61 9.76477619
|
||
62 9.79944299
|
||
63 9.79944299
|
||
64 10.86553557
|
||
65 11.09804068
|
||
66 11.09804068
|
||
67 11.32331339
|
||
68 14.11358372
|
||
69 23.20203931
|
||
70 26.10051593
|
||
|
||
Total CPU time for UHF = 4.666 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.783 seconds
|
||
|
||
|
||
************************************************
|
||
| One-shot G0W0 calculation |
|
||
| *** Unrestricted version *** |
|
||
************************************************
|
||
|
||
Tamm-Dancoff approximation activated!
|
||
|
||
|
||
-------------------------------------------------------------
|
||
RPA@UHF calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.674258 | 18.347505 |
|
||
| 2 | 0.727233 | 19.789017 |
|
||
| 3 | 0.769233 | 20.931884 |
|
||
| 4 | 0.827227 | 22.509981 |
|
||
| 5 | 0.988292 | 26.892792 |
|
||
| 6 | 1.000324 | 27.220205 |
|
||
| 7 | 1.000324 | 27.220205 |
|
||
| 8 | 1.102175 | 29.991715 |
|
||
| 9 | 1.102175 | 29.991715 |
|
||
| 10 | 1.130943 | 30.774516 |
|
||
| 11 | 1.269710 | 34.550566 |
|
||
| 12 | 1.291584 | 35.145796 |
|
||
| 13 | 1.291584 | 35.145796 |
|
||
| 14 | 1.320164 | 35.923495 |
|
||
| 15 | 1.326193 | 36.087557 |
|
||
| 16 | 1.326193 | 36.087557 |
|
||
| 17 | 1.600366 | 43.548188 |
|
||
| 18 | 1.627497 | 44.286449 |
|
||
| 19 | 1.632589 | 44.424997 |
|
||
| 20 | 1.736918 | 47.263942 |
|
||
-------------------------------------------------------------
|
||
|
||
*** Quasiparticle energies obtained by linearization ***
|
||
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
Unrestricted one-shot G0W0 calculation (eV)
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
| | e_HF | Sig_c | Z | e_QP |
|
||
| #| up dw | up dw | up dw | up dw |
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
| 1| -14.971152 -14.971152| -0.516349 -0.516349| 0.953053 0.953053| -15.463260 -15.463260|
|
||
| 2| 3.376353 3.376353| -0.309073 -0.309073| 0.988190 0.988190| 3.070931 3.070931|
|
||
| 3| 5.960733 5.960733| -0.270235 -0.270235| 0.992104 0.992104| 5.692632 5.692632|
|
||
| 4| 11.921641 11.921641| -0.780909 -0.780909| 0.971988 0.971988| 11.162607 11.162607|
|
||
| 5| 12.249053 12.249053| -0.610395 -0.610395| 0.983349 0.983349| 11.648822 11.648822|
|
||
| 6| 12.249053 12.249053| -0.610395 -0.610395| 0.983349 0.983349| 11.648822 11.648822|
|
||
| 7| 19.579414 19.579414| -1.042688 -1.042688| 0.901220 0.901220| 18.639724 18.639724|
|
||
| 8| 20.174644 20.174644| -0.733097 -0.733097| 0.968695 0.968695| 19.464497 19.464497|
|
||
| 9| 20.174644 20.174644| -0.733097 -0.733097| 0.968695 0.968695| 19.464497 19.464497|
|
||
| 10| 28.577037 28.577037| -0.686466 -0.686466| 0.948581 0.948581| 27.925868 27.925868|
|
||
| 11| 29.453846 29.453846| -0.675143 -0.675143| 0.600560 0.600560| 29.048382 29.048382|
|
||
| 12| 35.279622 35.279622| -0.442132 -0.442132| 0.263610 0.263610| 35.163072 35.163072|
|
||
| 13| 46.397998 46.397998| -1.515336 -1.515336| 0.820078 0.820078| 45.155304 45.155304|
|
||
| 14| 46.397998 46.397998| -1.515336 -1.515336| 0.820078 0.820078| 45.155304 45.155304|
|
||
| 15| 52.326858 52.326858| -0.856094 -0.856094| 0.888073 0.888073| 51.566584 51.566584|
|
||
| 16| 52.326858 52.326858| -0.856094 -0.856094| 0.888073 0.888073| 51.566584 51.566584|
|
||
| 17| 53.817956 53.817956| -1.657476 -1.657476| 0.527604 0.527604| 52.943466 52.943466|
|
||
| 18| 58.409859 58.409859| -2.043065 -2.043065| 0.373122 0.373122| 57.647547 57.647547|
|
||
| 19| 58.409859 58.409859| -2.043065 -2.043065| 0.373122 0.373122| 57.647547 57.647547|
|
||
| 20| 64.688272 64.688272| -0.958306 -0.958306| 0.558459 0.558459| 64.153098 64.153098|
|
||
| 21| 64.688272 64.688272| -0.958306 -0.958306| 0.558459 0.558459| 64.153098 64.153098|
|
||
| 22| 67.624454 67.624454| -1.700287 -1.700287| 0.853088 0.853088| 66.173961 66.173961|
|
||
| 23| 67.624454 67.624454| -1.700287 -1.700287| 0.853088 0.853088| 66.173961 66.173961|
|
||
| 24| 68.589480 68.589480| -2.161566 -2.161566| 0.764292 0.764292| 66.937413 66.937413|
|
||
| 25| 80.311289 80.311289| 0.634473 0.634473| 0.577793 0.577793| 80.677883 80.677883|
|
||
| 26| 86.848769 86.848769| -1.197674 -1.197674| 0.632208 0.632208| 86.091590 86.091590|
|
||
| 27| 86.848769 86.848769| -1.197674 -1.197674| 0.632208 0.632208| 86.091590 86.091590|
|
||
| 28| 88.438833 88.438833| 12.771488 12.771488| 0.022154 0.022154| 88.721775 88.721775|
|
||
| 29| 92.576770 92.576770| -2.065376 -2.065376| 0.344277 0.344277| 91.865708 91.865708|
|
||
| 30| 117.892126 117.892126| 0.434997 0.434997| 0.192492 0.192492| 117.975859 117.975859|
|
||
| 31| 117.892126 117.892126| 0.434997 0.434997| 0.192492 0.192492| 117.975859 117.975859|
|
||
| 32| 118.336221 118.336221| -2.463425 -2.463425| 0.234215 0.234215| 117.759251 117.759251|
|
||
| 33| 129.188992 129.188992| -1.961147 -1.961147| 0.514603 0.514603| 128.179780 128.179780|
|
||
| 34| 129.188992 129.188992| -1.961147 -1.961147| 0.514603 0.514603| 128.179780 128.179780|
|
||
| 35| 130.826720 130.826720| -1.307930 -1.307930| 0.798806 0.798806| 129.781938 129.781938|
|
||
| 36| 156.788923 156.788923| -0.826928 -0.826928| 0.938710 0.938710| 156.012677 156.012677|
|
||
| 37| 156.788923 156.788923| -0.826928 -0.826928| 0.938710 0.938710| 156.012677 156.012677|
|
||
| 38| 159.693582 159.693582| -1.893656 -1.893656| 0.658750 0.658750| 158.446136 158.446136|
|
||
| 39| 159.693582 159.693582| -1.893656 -1.893656| 0.658750 0.658750| 158.446136 158.446136|
|
||
| 40| 177.427907 177.427907| 0.601852 0.601852| 0.237338 0.237338| 177.570749 177.570749|
|
||
| 41| 177.427907 177.427907| 0.601852 0.601852| 0.237338 0.237338| 177.570749 177.570749|
|
||
| 42| 188.112526 188.112526| -0.514432 -0.514432| 0.943934 0.943934| 187.626936 187.626936|
|
||
| 43| 189.342637 189.342637| 5.472580 5.472580| 0.022181 0.022181| 189.464024 189.464024|
|
||
| 44| 189.342637 189.342637| 5.472580 5.472580| 0.022181 0.022181| 189.464024 189.464024|
|
||
| 45| 208.806643 208.806643| -0.987860 -0.987860| 0.807761 0.807761| 208.008688 208.008688|
|
||
| 46| 208.806643 208.806643| -0.987860 -0.987860| 0.807761 0.807761| 208.008688 208.008688|
|
||
| 47| 209.420907 209.420907| -2.405644 -2.405644| 0.435404 0.435404| 208.373480 208.373480|
|
||
| 48| 209.420907 209.420907| -2.405644 -2.405644| 0.435404 0.435404| 208.373480 208.373480|
|
||
| 49| 215.643678 215.643678| -5.891523 -5.891523| 0.025926 0.025926| 215.490936 215.490936|
|
||
| 50| 219.440360 219.440360| -2.051700 -2.051700| 0.105363 0.105363| 219.224186 219.224186|
|
||
| 51| 219.440360 219.440360| -2.051700 -2.051700| 0.105363 0.105363| 219.224186 219.224186|
|
||
| 52| 228.212065 228.212065| -11.572714 -11.572714| 0.039205 0.039205| 227.758352 227.758352|
|
||
| 53| 228.212065 228.212065| -11.572714 -11.572714| 0.039205 0.039205| 227.758352 227.758352|
|
||
| 54| 230.844679 230.844679| -4.690722 -4.690722| 0.357186 0.357186| 229.169218 229.169218|
|
||
| 55| 230.844679 230.844679| -4.690722 -4.690722| 0.357186 0.357186| 229.169218 229.169218|
|
||
| 56| 237.288642 237.288642| -1.655558 -1.655558| 0.381366 0.381366| 236.657267 236.657267|
|
||
| 57| 252.053178 252.053178| -1.805513 -1.805513| 0.872786 0.872786| 250.477351 250.477351|
|
||
| 58| 259.864483 259.864483| -3.654758 -3.654758| 0.142524 0.142524| 259.343592 259.343592|
|
||
| 59| 261.339047 261.339047| -3.824914 -3.824914| 0.743331 0.743331| 258.495871 258.495871|
|
||
| 60| 265.713094 265.713094| 1.127591 1.127591| 0.079123 0.079123| 265.802313 265.802313|
|
||
| 61| 265.713094 265.713094| 1.127591 1.127591| 0.079123 0.079123| 265.802313 265.802313|
|
||
| 62| 266.656426 266.656426| -2.737536 -2.737536| 0.469588 0.469588| 265.370912 265.370912|
|
||
| 63| 266.656426 266.656426| -2.737536 -2.737536| 0.469588 0.469588| 265.370912 265.370912|
|
||
| 64| 295.666283 295.666283| -1.860875 -1.860875| 0.082435 0.082435| 295.512881 295.512881|
|
||
| 65| 301.993069 301.993069| 0.177307 0.177307| 0.265327 0.265327| 302.040113 302.040113|
|
||
| 66| 301.993069 301.993069| 0.177307 0.177307| 0.265327 0.265327| 302.040113 302.040113|
|
||
| 67| 308.123052 308.123052| 3.519623 3.519623| 0.188065 0.188065| 308.784971 308.784971|
|
||
| 68| 384.050175 384.050175| -2.662861 -2.662861| 0.105489 0.105489| 383.769272 383.769272|
|
||
| 69| 631.359648 631.359648| -1.114507 -1.114507| 0.957026 0.957026| 630.293036 630.293036|
|
||
| 70| 710.231214 710.231214| -0.928619 -0.928619| 0.836753 0.836753| 709.454189 709.454189|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: -15.463260 eV
|
||
UG0W0 LUMO energy: 3.070931 eV
|
||
UG0W0 HOMO-LUMO gap : 18.534190 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.176783 au
|
||
RPA@UG0W0 correlation energy: -0.057629 au
|
||
GM@UG0W0 total energy : -1.226167 au
|
||
GM@UG0W0 correlation energy: -0.107013 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.318405 | 8.664235 |
|
||
| 2 | 0.457315 | 12.444179 |
|
||
| 3 | 0.482354 | 13.125508 |
|
||
| 4 | 0.564652 | 15.364959 |
|
||
| 5 | 0.586751 | 15.966304 |
|
||
| 6 | 0.586751 | 15.966304 |
|
||
| 7 | 0.635213 | 17.285029 |
|
||
| 8 | 0.708187 | 19.270758 |
|
||
| 9 | 0.708187 | 19.270758 |
|
||
| 10 | 0.757928 | 20.624284 |
|
||
| 11 | 0.890381 | 24.228512 |
|
||
| 12 | 0.923644 | 25.133646 |
|
||
| 13 | 0.923644 | 25.133646 |
|
||
| 14 | 0.945651 | 25.732479 |
|
||
| 15 | 0.962730 | 26.197223 |
|
||
| 16 | 0.962730 | 26.197223 |
|
||
| 17 | 1.230936 | 33.495488 |
|
||
| 18 | 1.256722 | 34.197155 |
|
||
| 19 | 1.286684 | 35.012462 |
|
||
| 20 | 1.337536 | 36.396206 |
|
||
-------------------------------------------------------------
|
||
|
||
---------------------------------------------------------------
|
||
Transition dipole moment (au)
|
||
---------------------------------------------------------------
|
||
# X Y Z dip. str. osc. str.
|
||
---------------------------------------------------------------
|
||
1 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
2 -0.000000 0.000000 -1.382976 1.912623 0.583114
|
||
3 0.000000 0.000000 0.000001 0.000000 0.000000
|
||
4 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
5 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
6 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
7 -0.000000 0.000000 0.000000 0.000000 0.000000
|
||
8 0.230914 -1.238167 -0.000000 1.586379 0.748969
|
||
9 1.238167 0.230914 -0.000000 1.586379 0.748969
|
||
10 -0.000000 0.000000 -0.753133 0.567210 0.286603
|
||
11 -0.000000 -0.000000 -0.000001 0.000000 0.000000
|
||
12 -0.000000 0.000000 0.000000 0.000000 0.000000
|
||
13 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
14 -0.000000 0.000000 0.000000 0.000000 0.000000
|
||
15 -0.000000 0.000000 0.000000 0.000000 0.000000
|
||
16 -0.000000 0.000000 0.000000 0.000000 0.000000
|
||
17 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
18 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
19 -0.000000 -0.000000 0.029310 0.000859 0.000737
|
||
20 0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
---------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 8.664235 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.646941
|
||
1A -> 4A = -0.281147
|
||
1B -> 2B = -0.646941
|
||
1B -> 4B = 0.281147
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 12.444179 eV f = 0.5831 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.706477
|
||
1B -> 2B = 0.706477
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 13.125508 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 3A = -0.700920
|
||
1B -> 3B = -0.700920
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 15.364959 eV f = 0.0000 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 3A = 0.706991
|
||
1B -> 3B = -0.706991
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 15.966304 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.539874
|
||
1A -> 6A = -0.453723
|
||
1B -> 5B = 0.413664
|
||
1B -> 6B = 0.571148
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 15.966304 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.453723
|
||
1A -> 6A = -0.539874
|
||
1B -> 5B = -0.571148
|
||
1B -> 6B = 0.413664
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 17.285029 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.285300
|
||
1A -> 4A = 0.640458
|
||
1B -> 2B = -0.285300
|
||
1B -> 4B = -0.640458
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 19.270758 eV f = 0.7490 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.303722
|
||
1A -> 6A = -0.638528
|
||
1B -> 5B = -0.139731
|
||
1B -> 6B = -0.693138
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 19.270758 eV f = 0.7490 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.638528
|
||
1A -> 6A = 0.303722
|
||
1B -> 5B = -0.693138
|
||
1B -> 6B = 0.139731
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 20.624284 eV f = 0.2866 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.706969
|
||
1B -> 4B = -0.706969
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 24.228512 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 7A = -0.703202
|
||
1B -> 7B = 0.703202
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 25.133646 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8A = 0.706063
|
||
1B -> 8B = -0.705140
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 25.133646 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 9A = -0.706063
|
||
1B -> 9B = 0.705140
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 25.732479 eV f = 0.0000 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 7A = 0.704731
|
||
1B -> 7B = 0.704731
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 26.197223 eV f = 0.0000 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.681056
|
||
1A -> 9A = -0.189345
|
||
1B -> 8B = -0.692290
|
||
1B -> 9B = -0.142906
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 26.197223 eV f = 0.0000 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.189345
|
||
1A -> 9A = 0.681056
|
||
1B -> 8B = -0.142906
|
||
1B -> 9B = 0.692290
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 33.495488 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 11A = 0.701667
|
||
1B -> 11B = 0.701667
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 34.197155 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 10A = 0.700810
|
||
1B -> 10B = 0.700810
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 35.012462 eV f = 0.0007 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 10A = 0.705501
|
||
1B -> 10B = -0.705501
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 36.396206 eV f = 0.0000 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 11A = -0.704840
|
||
1B -> 11B = 0.704840
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 2.368392
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
Tr@BSE@UG0W0 correlation energy (spin-conserved) = -0.0000000000
|
||
Tr@BSE@UG0W0 correlation energy (spin-flip) = 0.0000000000
|
||
Tr@BSE@UG0W0 correlation energy = -0.0000000000
|
||
Tr@BSE@UG0W0 total energy = -1.1191542058
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.536 seconds
|
||
|
||
Total CPU time for QuAcK = 22.165 seconds
|
||
|